1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea

C11H14BrClN2O2 — CID 108882470

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
SMILESCNC(=O)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C11H14BrClN2O2/c1-14-11(16)15-5-2-6-17-10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H2,14,15,16)
InChIKeyLBHQFSUFRBJUHQ-UHFFFAOYSA-N
MW321.60 g/mol
LogP2.80
Rot. Bonds5

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea (PubChem CID 108882470) has the molecular formula C11H14BrClN2O2 and a molecular weight of 321.60 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
PubChem CID108882470
Molecular FormulaC11H14BrClN2O2
Molecular Weight321.60 g/mol
Exact Mass319.99
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
SMILESCNC(=O)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C11H14BrClN2O2/c1-14-11(16)15-5-2-6-17-10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H2,14,15,16)
InChIKeyLBHQFSUFRBJUHQ-UHFFFAOYSA-N
XLogP2.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108882550
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
CID 108882522
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea
CID 108882569
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)urea
CID 108882401
2-(4-bromo-2-chlorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119434089
3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea
CID 108882493

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea (CID 108882470) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea is CNC(=O)NCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea?
The InChIKey is LBHQFSUFRBJUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O2/c1-14-11(16)15-5-2-6-17-10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H2,14,15,16).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea has a molecular weight of 321.60 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea is sourced from PubChem (CID 108882470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).